Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.
Compound
| ID: | t107 | |
|---|---|---|
| Name: | sparfloxacin | |
| Description: | ||
| Labels: | ||
| CAS: | 110871-86-8 | |
| InChi Code: | InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+ |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.37 |
Llinàs, A.; Glen, R. C.; Goodman, J. M. Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?. J. Chem. Inf. Model. 2008, 48, 1289–1303. https://doi.org/https://doi.org/10.1021/ci800058v |
| -3.798 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.807 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.74 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |